N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide

C14H9ClFNO2S — CID 63797802

IUPACN-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1sccc1C#CCO
InChIInChI=1S/C14H9ClFNO2S/c15-11-8-10(3-4-12(11)16)17-14(19)13-9(2-1-6-18)5-7-20-13/h3-5,7-8,18H,6H2,(H,17,19)
InChIKeySCPQCPKDRSTUBO-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.14
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide

N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide (PubChem CID 63797802) has the molecular formula C14H9ClFNO2S and a molecular weight of 309.75 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
PubChem CID63797802
Molecular FormulaC14H9ClFNO2S
Molecular Weight309.75 g/mol
Exact Mass309.00
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1sccc1C#CCO
InChIInChI=1S/C14H9ClFNO2S/c15-11-8-10(3-4-12(11)16)17-14(19)13-9(2-1-6-18)5-7-20-13/h3-5,7-8,18H,6H2,(H,17,19)
InChIKeySCPQCPKDRSTUBO-UHFFFAOYSA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-3-methoxyphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 114840609
3-(3-aminoprop-1-ynyl)-N-(3,4-difluorophenyl)thiophene-2-carboxamide
CID 63799155
N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
CID 107521373
N-(5-chloro-2-methylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798145
N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797784
N-(4-carbamoylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797944
N-(2,4-dichlorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797772
N-(3-cyanophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798841
3-(3-aminoprop-1-ynyl)-N-(3-chloro-5-fluorophenyl)thiophene-2-carboxamide
CID 107370246
3-(3-aminoprop-1-ynyl)-N-(4-fluoro-3-methoxyphenyl)thiophene-2-carboxamide
CID 114840612
N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63796739
3-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 63797609

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide (CID 63797802) is N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1sccc1C#CCO.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The InChIKey is SCPQCPKDRSTUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO2S/c15-11-8-10(3-4-12(11)16)17-14(19)13-9(2-1-6-18)5-7-20-13/h3-5,7-8,18H,6H2,(H,17,19).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide has a molecular weight of 309.75 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 63797802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).